Dehydroaromadendrene
PubChem CID: 91746711
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| Compound Synonyms | dehydroaromadendrene, DJAYTQZJAJXFDU-QKFQPQGLSA-N, Q67879828 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C2CC2C1 |
| Np Classifier Class | Aromadendrane sesquiterpenoids |
| Deep Smiles | CCCCCC5[C@@H][C@@H]C3C)C))CC=C7C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCCC2C2CC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1aS,7S,7bR)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC2C2CC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJAYTQZJAJXFDU-QKFQPQGLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.638 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.105 |
| Synonyms | dehydro aromadendrene, dehydro-aromadendrene, dehydroaromadendrene |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | Dehydroaromadendrene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.923113399999999 |
| Inchi | InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h6,10-14H,5,7-8H2,1-4H3/t10-,11?,12-,13?,14-/m0/s1 |
| Smiles | C[C@H]1CCC2C1[C@@H]3[C@@H](C3(C)C)CC=C2C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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